Scopafungin

Molecular Formula: C₅₉H₁₀₃N₃O₁₈

InChI: InChI=1/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15+,20-16+,24-21+/t34-,35u,36u,37u,38-,39u,40u,41u,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,55?,56?,59?/m0/s1/f/h62,72H,60H2/b11-10+,19-15+,20-16+,24-21+,61-58+

InChIKey: InChIKey=VAYOSPAPALLOIO-FYRIUJPKDX
SMILES: CC1CCC(C(C(CC(C(C=CC(C(C(=O)OC(C(C=CC=CC(C(C(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(C)CCCC=CCCCNC(=NC)N)C)O)C)O)O)C)O

Names:
    NSC107041
    Scopafungin
    11056-18-1
    3-oxo-3-[[(13E,21E,23E)-1,3,7,9,11,15,25,27,29,35,36-undecahydroxy-4,8,12,16,20,26-hexamethyl-19-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-18,37-dioxabicyclo[31.3.1]heptatriaconta-13,21,23-trien-31-yl]oxy]propanoic acid

Registries:
    PubChem CID 5458203
    PubChem ID 8140018